CID 506122

Tetrahydropyridazine deriv. 15

Structural Information

Molecular Formula
C13H22N4O4
SMILES
CCC(CC)C(=O)N1[C@@H]([C@H](CC(=N1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C13H22N4O4/c1-4-8(5-2)12(19)17-11(15-7(3)18)9(14)6-10(16-17)13(20)21/h8-9,11H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)/t9-,11-/m0/s1
InChIKey
TWIKMSBUPNVIPQ-ONGXEEELSA-N
Compound name
(3S,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-4,5-dihydro-3H-pyridazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1641 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17138 170.8
[M+Na]+ 321.15332 174.8
[M-H]- 297.15682 169.7
[M+NH4]+ 316.19792 181.8
[M+K]+ 337.12726 173.6
[M+H-H2O]+ 281.16136 163.0
[M+HCOO]- 343.16230 186.0
[M+CH3COO]- 357.17795 208.7
[M+Na-2H]- 319.13877 167.6
[M]+ 298.16355 168.2
[M]- 298.16465 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.